6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 218947
• Molecular Formular: C24H30ClNO6
• Molecular Mass: 463.9511
• Monoisotopic Mass: 463.17616537
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H30ClNO6/c1-5-15-10-21(27)30-19-12-20(18(25)11-17(15)19)31-22(28)16-8-6-14(7-9-16)13-26-23(29)32-24(2,3)4/h10-12,14,16H,5-9,13H2,1-4H3,(H,26,29)/t14-,16-
• InChIKey: CSPXDGFBOLHKHE-KOMQPUFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 6-chloro-4-ethyl-2-oxochromen-7-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164274857
• PubChem CID: 1775297

CALCULATED PROPERTIES

• Acid pKa: 14.658687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1656404
• LogD (pH = 7.4): 5.1656404
• Log P: 5.1656404
• Molar Refractivity: 120.5018 cm^3
• Polarizability: 47.186817 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds